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Low-frequency expansion for probability amplitudes: An alternative approach to certain intramolecular dynamics problems

Nadler, Walter and Marcus, R. A. (1987) Low-frequency expansion for probability amplitudes: An alternative approach to certain intramolecular dynamics problems. Journal of Chemical Physics, 86 (12). pp. 6982-6991. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120626-093523453

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Abstract

We present an algorithm to determine the averaged time evolution of the probability amplitude for a nonstationary state in a quantum mechanical system. The algorithm is based on a low‐frequency expansion of the probability amplitude and is related to the generalized moment expansion method which has been applied successfully to the description of dynamic correlation functions in stochastic systems. It is shown that the proposed algorithm gives excellent results for the description of quantum beats in the time evolution of the occupation probability for a nonstationary state in model systems. The relation of the algorithm to other theoretical approaches and the relevance for the description of intramolecular energy transfer processes is discussed.


Item Type:Article
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http://link.aip.org/link/doi/10.1063/1.452346DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v86/i12/p6982_s1PublisherUNSPECIFIED
Additional Information:© 1987 American Institute of Physics. Received 19 December 1986; accepted 3 March 1987. W. N. likes to thank G. A. Voth and S. J. Klippenstein for introducing him to the problem and for interesting discussions. We also thank G. A. Voth for a critical reading of the manuscript. This work has been supported by a grant from the National Science Foundation.
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Subject Keywords:Energy transfer; quantum mechanics; algorithms; correlation functions; probability; polyatomic molecules; dynamics; quantum beats
Classification Code:PACS: 33.15.Hp; 31.70.Hq
Record Number:CaltechAUTHORS:20120626-093523453
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120626-093523453
Official Citation:Low-frequency expansion for probability amplitudes: An alternative approach to certain intramolecular dynamics problems Walter Nadler and R. A. Marcus, J. Chem. Phys. 86, 6982 (1987), DOI:10.1063/1.452346
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:32084
Collection:CaltechAUTHORS
Deposited By: Jason Perez
Deposited On:26 Jun 2012 19:30
Last Modified:26 Dec 2012 15:23

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